4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide

C23H31IN2O6 — CID 5019524

About 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide

4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 5019524) has the molecular formula C23H31IN2O6 and a molecular weight of 558.41 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 5019524
• Molecular Formula: C23H31IN2O6
• Molecular Weight: 558.41 g/mol
• Exact Mass: 558.12
• IUPAC Name: 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide
• SMILES: CCC(=O)N(CC1CCCO1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
• InChI: InChI=1S/C23H31IN2O6/c1-2-21(28)26(14-16-6-5-11-31-16)18-12-15(23(30)25-9-10-27)13-20(22(18)29)32-19-8-4-3-7-17(19)24/h3-4,7-8,13,16,18,20,22,27,29H,2,5-6,9-12,14H2,1H3,(H,25,30)
• InChIKey: MLOCFAWAKOHOKF-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.41
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide (CID 5019524) is 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide is CCC(=O)N(CC1CCCO1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.

What is the InChIKey of 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is MLOCFAWAKOHOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31IN2O6/c1-2-21(28)26(14-16-6-5-11-31-16)18-12-15(23(30)25-9-10-27)13-20(22(18)29)32-19-8-4-3-7-17(19)24/h3-4,7-8,13,16,18,20,22,27,29H,2,5-6,9-12,14H2,1H3,(H,25,30).

What are the key properties of 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide?

4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 558.41 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 5019524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).